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Pm3(Y3Ho)2

Alexandria ALEX

Alex-ID: agm003347014 · Space group: R-3m (#166)

Basic Information

Formula
Pm3(Y3Ho)2
Alex-ID
agm003347014
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
357.17
ų
Cell a
3.5876
Å
Cell b
3.5876
Å
Cell c
32.1104
Å
α angle
86.80
°
β angle
86.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Y3Ho)2
Pm
3.00 · 27.3%
Y
6.00 · 54.5%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-61.9855
eV
Raw total energy
-61.9855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_170_spg166

Decomposition

Y5Ho PmY2 PmHo8

Computed at

2022-02-02 23:03:21.882153

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003347014).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003347014
data_agm003347014
_cell_length_a     3.58758
_cell_length_b     3.58758
_cell_length_c     32.11042
_cell_angle_alpha  86.79761
_cell_angle_beta   86.79761
_cell_angle_gamma  60.00000
_cell_volume       357.16898
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.27224 0.27224 0.18327 1.00000
  Pm3 Pm 0.72776 0.72776 0.81673 1.00000
  Y1 Y 0.09172 0.09172 0.72485 1.00000
  Y2 Y 0.90828 0.90828 0.27515 1.00000
  Y3 Y 0.18181 0.18181 0.45458 1.00000
  Y4 Y 0.81819 0.81819 0.54542 1.00000
  Y5 Y 0.36388 0.36388 0.90836 1.00000
  Y6 Y 0.63612 0.63612 0.09164 1.00000
  Ho1 Ho 0.45494 0.45494 0.63518 1.00000
  Ho2 Ho 0.54506 0.54506 0.36482 1.00000
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